WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	Mn(2)
Symmetry	OH
Basis	6-311+G(2d,p)
UB3LYP Energy	-1150.82792594 Hartree
Dipole Moment	0.0000 Debye
Server	class (34148)
CPU time	3.5 sec

Partial Charges

Atom	Symbol	Charge
1	Mn	0.000000

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1G	1	α	-235.37446
2	A1G	1	α	-27.19616
3	T1U	1	α	-23.28857
4	T1U	1	α	-23.28857
5	T1U	1	α	-23.27704
6	-	1	α	-3.10895
7	T1U	1	α	-1.99281
8	T1U	1	α	-1.99281
9	T1U	1	α	-1.94437
10	-	1	α	-0.21235
11	-	1	α	-0.21235
12	-	1	α	-0.19091
13	-	1	α	-0.19091
14	-	0	α	-0.11601
15	-	0	α	-0.05135
16	-	0	α	-0.01136
17	-	0	α	-0.01136
18	-	0	α	-0.00701
19	-	0	α	0.01095
20	A1G	0	α	0.17267
21	-	0	α	0.19106
22	-	0	α	0.19106
23	-	0	α	0.19781
24	-	0	α	0.23082
25	-	0	α	0.23082
26	-	0	α	0.2328
27	-	0	α	0.2328
28	-	0	α	0.25074
29	T2G	0	α	1.27972
30	-	0	α	1.27972
31	T2G	0	α	1.29079
32	T2G	0	α	1.29079
33	-	0	α	1.3119
34	-	0	α	1.40628
35	-	0	α	1.40628
36	A2U	0	α	1.41273
37	-	0	α	1.41273
38	-	0	α	1.42192
39	-	0	α	1.42192
40	-	0	α	1.42663
41	-	0	α	1.49445
42	-	0	α	1.49445
43	-	0	α	1.51571
44	-	0	α	2.49275
45	-	0	α	5.32286
46	-	0	α	5.32286
47	T2G	0	α	5.32374
48	EG	0	α	5.32374
49	T2G	0	α	5.34328
50	T2G	0	α	5.34328
51	A2U	0	α	5.349
52	-	0	α	5.349
53	-	0	α	5.35711
54	-	0	α	5.35711
55	EG	0	α	5.359
56	-	0	α	5.36432
57	T1U	0	α	7.27715
58	T1U	0	α	7.27715
59	T1U	0	α	7.30485
60	A1G	0	α	23.30357
61	T1U	0	α	30.80419
62	T1U	0	α	30.80419
63	T1U	0	α	30.82158
64	A1G	0	α	134.07487
65	A1G	0	α	713.32919
66	A1G	1	β	-235.37604
67	A1G	1	β	-27.16432
68	T1U	1	β	-23.2692
69	T1U	1	β	-23.25303
70	T1U	1	β	-23.25303
71	-	1	β	-3.02507
72	T1U	1	β	-1.92193
73	T1U	1	β	-1.86874
74	T1U	1	β	-1.86874
75	-	1	β	-0.16994
76	-	1	β	-0.15538
77	-	1	β	-0.15538
78	-	0	β	-0.02454
79	-	0	β	-0.02087
80	-	0	β	-0.02087
81	-	0	β	-0.01753
82	-	0	β	-0.00212
83	-	0	β	-0.00212
84	-	0	β	0.00796
85	-	0	β	0.17022
86	-	0	β	0.18369
87	-	0	β	0.1904
88	-	0	β	0.1904
89	-	0	β	0.22675
90	-	0	β	0.22675
91	-	0	β	0.24683
92	-	0	β	0.25102
93	-	0	β	0.25102
94	-	0	β	1.29825
95	-	0	β	1.29825
96	T2G	0	β	1.3277
97	T2G	0	β	1.337
98	-	0	β	1.337
99	A2U	0	β	1.41743
100	-	0	β	1.41743
101	-	0	β	1.4246
102	-	0	β	1.4246
103	-	0	β	1.42966
104	-	0	β	1.44608
105	-	0	β	1.44608
106	-	0	β	1.51464
107	-	0	β	1.53599
108	-	0	β	1.53599
109	T2G	0	β	2.53474
110	T2G	0	β	5.37525
111	T2G	0	β	5.37525
112	EG	0	β	5.39542
113	-	0	β	5.40158
114	-	0	β	5.40249
115	-	0	β	5.40249
116	A2U	0	β	5.40691
117	-	0	β	5.40691
118	EG	0	β	5.41568
119	T2G	0	β	5.41568
120	-	0	β	5.44343
121	-	0	β	5.44343
122	T1U	0	β	7.31922
123	T1U	0	β	7.35153
124	T1U	0	β	7.35153
125	A1G	0	β	23.35075
126	T1U	0	β	30.83381
127	T1U	0	β	30.85717
128	T1U	0	β	30.85717
129	A1G	0	β	134.09091
130	A1G	0	β	713.33093
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	Mn	-0.50000

Natural Population Analysis

Atom	Symbol	Charge
1	Mn	0.50000

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	Mn1 Cor(1S)	1.000000000	-	-235.374456600
2	Mn1 Cor(2S)	0.999999820	-	-27.159981004
3	Mn1 Cor(3S)	0.999906520	-	-3.144814805
4	Mn1 Ryd(4S)	0.000000028	-	-0.115522686
5	Mn1 Val(5S)	0.000000671	-	1.602645625
6	Mn1 Ryd(7S)	0.000000086	-	15.900088929
7	Mn1 Ryd(6S)	-0.000000000	-	7.180406299
8	Mn1 Ryd(10S)	0.000000000	-	490.022321235
9	Mn1 Ryd(9S)	-0.000000000	-	212.711341232
10	Mn1 Ryd(8S)	-0.000000000	-	145.966926398
11	Mn1 Cor(2p)	0.999999789	-	-23.249672240
12	Mn1 Cor(3p)	0.999981677	-	-2.031630831
13	Mn1 Val(4p)	0.000013605	-	0.578802428
14	Mn1 Ryd(6p)	0.000000191	-	8.341807367
15	Mn1 Ryd(5p)	0.000000005	-	7.501693349
16	Mn1 Ryd(8p)	0.000000000	-	13.815401001
17	Mn1 Ryd(7p)	0.000000000	-	9.517392089
18	Mn1 Cor(2p)	0.999999957	-	-23.239099372
19	Mn1 Cor(3p)	0.999958698	-	-1.982122454
20	Mn1 Val(4p)	0.000004572	-	0.598152654
21	Mn1 Ryd(6p)	0.000000022	-	8.366521327
22	Mn1 Ryd(5p)	0.000000017	-	7.513876618
23	Mn1 Ryd(8p)	0.000000000	-	13.827358654
24	Mn1 Ryd(7p)	0.000000002	-	9.526280671
25	Mn1 Cor(2p)	0.999999789	-	-23.249672241
26	Mn1 Cor(3p)	0.999981677	-	-2.031630831
27	Mn1 Val(4p)	0.000013605	-	0.578802428
28	Mn1 Ryd(6p)	0.000000191	-	8.341807366
29	Mn1 Ryd(5p)	0.000000005	-	7.501693349
30	Mn1 Ryd(8p)	0.000000000	-	13.815401000
31	Mn1 Ryd(7p)	0.000000000	-	9.517392089
32	Mn1 Val(3d)	0.999803171	-	-0.190814295
33	Mn1 Ryd(4d)	0.000196759	-	0.314026318
34	Mn1 Ryd(5d)	0.000000003	-	1.259469220
35	Mn1 Ryd(6d)	0.000000067	-	5.293271853
36	Mn1 Val(3d)	0.998902040	-	-0.211779469
37	Mn1 Ryd(4d)	0.001097828	-	0.308678476
38	Mn1 Ryd(5d)	0.000000092	-	1.250359153
39	Mn1 Ryd(6d)	0.000000039	-	5.274680389
40	Mn1 Val(3d)	0.999803171	-	-0.190814297
41	Mn1 Ryd(4d)	0.000196759	-	0.314026317
42	Mn1 Ryd(5d)	0.000000003	-	1.259469220
43	Mn1 Ryd(6d)	0.000000067	-	5.293271852
44	Mn1 Val(3d)	0.249784509	-	-0.090241388
45	Mn1 Ryd(4d)	0.000283012	-	0.329033567
46	Mn1 Ryd(5d)	0.000002046	-	1.270420196
47	Mn1 Ryd(6d)	0.000000106	-	5.298605726
48	Mn1 Val(3d)	0.749196172	-	-0.171266770
49	Mn1 Ryd(4d)	0.000826224	-	0.315463521
50	Mn1 Ryd(5d)	0.000000744	-	1.257046175
51	Mn1 Ryd(6d)	0.000000062	-	5.282655504
52	Mn1 Ryd(4f)	0.000001526	-	3.136036236
53	Mn1 Ryd(5f)	0.000000249	-	3.611935959
54	Mn1 Ryd(4f)	0.000000254	-	3.125573596
55	Mn1 Ryd(5f)	0.000000041	-	3.606705826
56	Mn1 Ryd(4f)	0.000013734	-	3.152596302
57	Mn1 Ryd(5f)	0.000000040	-	3.620301011
58	Mn1 Ryd(4f)	0.000002544	-	3.144406359
59	Mn1 Ryd(5f)	0.000000415	-	3.616120112
60	Mn1 Ryd(4f)	0.000000000	-	3.144590650
61	Mn1 Ryd(5f)	0.000000000	-	3.617145572
62	Mn1 Ryd(4f)	0.000003816	-	3.154869000
63	Mn1 Ryd(5f)	0.000000622	-	3.621350245
64	Mn1 Ryd(4f)	0.000022891	-	3.157933394
65	Mn1 Ryd(5f)	0.000000067	-	3.622404596

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)Mn1 s(100.00%)	1.000000000	α	-235.374456600
2	CR(2)Mn1 s(100.00%)	0.999999820	α	-27.159981004
3	CR(3)Mn1 s(100.00%)	0.999906520	α	-3.144814805
4	CR(4)Mn1 s(0.00%)p1.00(100.00%)	0.999999789	α	-23.249672240
5	CR(5)Mn1 s(0.00%)p1.00(100.00%)	0.999981677	α	-2.031630831
6	CR(6)Mn1 s(0.00%)p1.00(100.00%)	0.999999957	α	-23.239099372
7	CR(7)Mn1 s(0.00%)p1.00(100.00%)	0.999958698	α	-1.982122454
8	CR(8)Mn1 s(0.00%)p1.00(100.00%)	0.999999789	α	-23.249672241
9	CR(9)Mn1 s(0.00%)p1.00(100.00%)	0.999981677	α	-2.031630831
10	LP(1)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.000000000	α	-0.190913846
11	LP(2)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.000000000	α	-0.212348202
12	LP(3)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.000000000	α	-0.190913847
13	LP(4)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.000000000	α	-0.212348200
14	LP*(5)Mn1 s(0.74%)p0.00(0.00%)d99.99(99.26%)	0.000093480	α	0.104690093
15	LP*(6)Mn1 s(0.00%)p1.00(11.13%)d0.00(0.00%)	0.000041303	α	2.709360659
16	LP*(7)Mn1 s(0.00%)p1.00(74.23%)d0.00(0.00%)	0.000018324	α	1.611626993
17	LP*(8)Mn1 s(0.00%)p1.00(74.23%)d0.00(0.00%)	0.000018324	α	1.611626913
18	LP*(9)Mn1 s(100.00%)	0.000000000	α	490.022321238
19	RY*(1)Mn1 s(100.00%)	-0.000000000	α	212.711341232
20	RY*(2)Mn1 s(100.00%)	-0.000000000	α	145.966926398
21	RY*(3)Mn1 s(99.96%)p0.00(0.00%)d0.00(0.04%)	0.000000000	α	-0.115421215
22	RY*(4)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000190	α	8.339521573
23	RY*(5)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000005	α	7.503922328
24	RY*(6)Mn1 s(0.00%)p1.00(100.00%)	0.000000000	α	13.815621794
25	RY*(7)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	9.513568558
26	RY*(8)Mn1 s(0.00%)p1.00(83.35%)d0.00(0.00%)	0.000000001	α	1.020317399
27	RY*(9)Mn1 s(0.00%)p1.00(99.98%)d0.00(0.00%)	0.000000014	α	8.365946420
28	RY*(10)Mn1 s(0.00%)p1.00(99.95%)d0.00(0.00%)	0.000000001	α	7.535111747
29	RY*(11)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	13.827282362
30	RY*(12)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	9.527154003
31	RY*(13)Mn1 s(99.17%)p0.00(0.00%)d0.01(0.83%)	0.000000012	α	1.588528958
32	RY*(14)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000190	α	8.339521470
33	RY*(15)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000005	α	7.503922374
34	RY*(16)Mn1 s(0.00%)p1.00(100.00%)	0.000000000	α	13.815621807
35	RY*(17)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	9.513568402
36	RY*(18)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	0.314125689
37	RY*(19)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	1.259469631
38	RY*(20)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	5.293271622
39	RY*(21)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.309251102
40	RY*(22)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.250353894
41	RY*(23)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	5.274681754
42	RY*(24)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.314125688
43	RY*(25)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	1.259469630
44	RY*(26)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	5.293271621
45	RY*(27)Mn1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000084	α	15.897878270
46	RY*(28)Mn1 s(0.08%)p0.00(0.00%)d99.99(99.92%)	0.000000002	α	0.280270374
47	RY*(29)Mn1 s(0.02%)p0.00(0.00%)d99.99(99.98%)	0.000000014	α	1.212837617
48	RY*(30)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000046	α	5.298461950
49	RY*(31)Mn1 s(0.02%)p0.00(0.00%)d99.99(99.98%)	0.000000000	α	0.302594147
50	RY*(32)Mn1 s(0.01%)p0.00(0.00%)d1.00(99.99%)	0.000000005	α	1.238805471
51	RY*(33)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000015	α	5.282630931
52	RY*(34)Mn1 s(0.00%)p1.00(10.06%)d0.00(0.00%)	0.000000007	α	2.878620976
53	RY*(35)Mn1 s(0.00%)p1.00(1.45%)d0.00(0.00%)	0.000000000	α	3.412155725
54	RY*(36)Mn1 s(0.00%)p1.00(1.83%)d0.00(0.00%)	0.000000001	α	3.078940275
55	RY*(37)Mn1 s(0.00%)p1.00(0.29%)d0.00(0.00%)	0.000000000	α	3.569326495
56	RY*(38)Mn1 s(0.00%)p1.00(5.56%)d0.00(0.00%)	0.000000000	α	2.996164802
57	RY*(39)Mn1 s(0.00%)p0.00(0.01%)d0.00(0.00%)	0.000000010	α	3.680897589
58	RY*(40)Mn1 s(0.00%)p1.00(12.54%)d0.00(0.00%)	0.000000008	α	2.841659289
59	RY*(41)Mn1 s(0.00%)p1.00(1.72%)d0.00(0.00%)	0.000000000	α	3.346897943
60	RY*(42)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.144590650
61	RY*(43)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.617145572
62	RY*(44)Mn1 s(0.00%)p1.00(21.04%)d0.00(0.00%)	0.000000014	α	2.618078151
63	RY*(45)Mn1 s(0.00%)p1.00(2.61%)d0.00(0.00%)	0.000000000	α	3.212988734
64	RY*(46)Mn1 s(100.00%)	-0.000000000	α	7.180406299
65	RY*(47)Mn1 s(0.00%)p1.00(0.01%)d0.00(0.00%)	0.000000016	α	3.723190245
66	CR(1)Mn1 s(100.00%)	1.000000000	β	-235.376042182
67	CR(2)Mn1 s(100.00%)	0.999999767	β	-27.129636305
68	CR(3)Mn1 s(100.00%)	0.999879430	β	-3.059345219
69	CR(4)Mn1 s(0.00%)p1.00(100.00%)	0.999999766	β	-23.216459480
70	CR(5)Mn1 s(0.00%)p1.00(100.00%)	0.999936710	β	-1.905020828
71	CR(6)Mn1 s(0.00%)p1.00(100.00%)	0.999999972	β	-23.231692425
72	CR(7)Mn1 s(0.00%)p1.00(100.00%)	0.999994373	β	-1.959422920
73	CR(8)Mn1 s(0.00%)p1.00(100.00%)	0.999999766	β	-23.216459482
74	CR(9)Mn1 s(0.00%)p1.00(100.00%)	0.999936710	β	-1.905020831
75	LP(1)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.000000000	β	-0.169953514
76	LP(2)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.000000000	β	-0.155376685
77	LP(3)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.000000000	β	-0.155376685
78	LP(4)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000120570	β	0.171770982
79	LP*(5)Mn1 s(0.74%)p0.00(0.00%)d99.99(99.26%)	0.000063290	β	2.541794676
80	LP*(6)Mn1 s(0.00%)p1.00(11.13%)d0.00(0.00%)	0.000063290	β	2.541794654
81	LP*(7)Mn1 s(0.00%)p1.00(74.23%)d0.00(0.00%)	0.000000000	β	490.022142952
82	LP*(8)Mn1 s(0.00%)p1.00(74.23%)d0.00(0.00%)	-0.000000000	β	212.734177695
83	LP*(9)Mn1 s(100.00%)	0.000000000	β	145.980709736
84	RY*(1)Mn1 s(100.00%)	0.000000006	β	1.675612669
85	RY*(2)Mn1 s(100.00%)	0.000000197	β	8.409632797
86	RY*(3)Mn1 s(99.96%)p0.00(0.00%)d0.00(0.04%)	0.000000006	β	7.501429057
87	RY*(4)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	β	13.844968552
88	RY*(5)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	β	9.537847793
89	RY*(6)Mn1 s(0.00%)p1.00(100.00%)	0.000002383	β	0.584917422
90	RY*(7)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000094	β	8.378111177
91	RY*(8)Mn1 s(0.00%)p1.00(83.35%)d0.00(0.00%)	0.000000126	β	7.505345008
92	RY*(9)Mn1 s(0.00%)p1.00(99.98%)d0.00(0.00%)	0.000000000	β	13.830794030
93	RY*(10)Mn1 s(0.00%)p1.00(99.95%)d0.00(0.00%)	0.000000000	β	9.527579321
94	RY*(11)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000006	β	1.843631113
95	RY*(12)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000197	β	8.409632837
96	RY*(13)Mn1 s(99.17%)p0.00(0.00%)d0.01(0.83%)	0.000000006	β	7.501428796
97	RY*(14)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	β	13.844968551
98	RY*(15)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	β	9.537847799
99	RY*(16)Mn1 s(0.00%)p1.00(100.00%)	-0.000000000	β	0.312474614
100	RY*(17)Mn1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	β	1.265738113
101	RY*(18)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	5.322037484
102	RY*(19)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.009297830
103	RY*(20)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.337533818
104	RY*(21)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.295567508
105	RY*(22)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	5.359185416
106	RY*(23)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.312474614
107	RY*(24)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.265738113
108	RY*(25)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	5.322037483
109	RY*(26)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000012	β	1.609750426
110	RY*(27)Mn1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000003	β	0.255563050
111	RY*(28)Mn1 s(0.08%)p0.00(0.00%)d99.99(99.92%)	0.000000020	β	1.197377152
112	RY*(29)Mn1 s(0.02%)p0.00(0.00%)d99.99(99.98%)	0.000000080	β	5.345592237
113	RY*(30)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000001	β	0.050817242
114	RY*(31)Mn1 s(0.02%)p0.00(0.00%)d99.99(99.98%)	0.000000001	β	0.322022713
115	RY*(32)Mn1 s(0.01%)p0.00(0.00%)d1.00(99.99%)	0.000000007	β	1.271370753
116	RY*(33)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000027	β	5.354656152
117	RY*(34)Mn1 s(0.00%)p1.00(10.06%)d0.00(0.00%)	0.000000084	β	15.944419744
118	RY*(35)Mn1 s(0.00%)p1.00(1.45%)d0.00(0.00%)	0.000000009	β	3.650692146
119	RY*(36)Mn1 s(0.00%)p1.00(1.83%)d0.00(0.00%)	0.000000002	β	2.820685197
120	RY*(37)Mn1 s(0.00%)p1.00(0.29%)d0.00(0.00%)	0.000000001	β	3.654223840
121	RY*(38)Mn1 s(0.00%)p1.00(5.56%)d0.00(0.00%)	0.000000244	β	3.194955521
122	RY*(39)Mn1 s(0.00%)p0.00(0.01%)d0.00(0.00%)	0.000000900	β	3.631997426
123	RY*(40)Mn1 s(0.00%)p1.00(12.54%)d0.00(0.00%)	0.000000002	β	2.652666969
124	RY*(41)Mn1 s(0.00%)p1.00(1.72%)d0.00(0.00%)	0.000000014	β	3.647867689
125	RY*(42)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	3.193973044
126	RY*(43)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	3.630368442
127	RY*(44)Mn1 s(0.00%)p1.00(21.04%)d0.00(0.00%)	-0.000000000	β	7.178747318
128	RY*(45)Mn1 s(0.00%)p1.00(2.61%)d0.00(0.00%)	0.000000021	β	3.644336023
129	RY*(46)Mn1 s(100.00%)	0.000000407	β	3.195610502
130	RY*(47)Mn1 s(0.00%)p1.00(0.01%)d0.00(0.00%)	0.000001501	β	3.633083402

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)Mn1	2219	1.000000000	α	-235.374456600
2	CR(2)Mn1	2220	0.999999820	α	-27.159981004
3	CR(3)Mn1	2221	0.999906520	α	-3.144814805
4	CR(4)Mn1	2222	0.999999789	α	-23.249672240
5	CR(5)Mn1	2223	0.999981677	α	-2.031630831
6	CR(6)Mn1	2224	0.999999957	α	-23.239099372
7	CR(7)Mn1	2225	0.999958698	α	-1.982122454
8	CR(8)Mn1	2226	0.999999789	α	-23.249672241
9	CR(9)Mn1	2227	0.999981677	α	-2.031630831
10	LP(1)Mn1	2228	1.000000000	α	-0.190913846
11	LP(2)Mn1	2229	1.000000000	α	-0.212348202
12	LP(3)Mn1	2230	1.000000000	α	-0.190913847
13	LP(4)Mn1	2231	1.000000000	α	-0.212348200
14	LP*(5)Mn1	2232	0.000093480	α	0.104690093
15	LP*(6)Mn1	2233	0.000041303	α	2.709360659
16	LP*(7)Mn1	2234	0.000018324	α	1.611626993
17	LP*(8)Mn1	2235	0.000018324	α	1.611626913
18	LP*(9)Mn1	2236	0.000000000	α	490.022321238
19	RY*(1)Mn1	2237	-0.000000000	α	212.711341232
20	RY*(2)Mn1	2238	-0.000000000	α	145.966926398
21	RY*(3)Mn1	2239	0.000000000	α	-0.115421215
22	RY*(4)Mn1	2240	0.000000190	α	8.339521573
23	RY*(5)Mn1	2241	0.000000005	α	7.503922328
24	RY*(6)Mn1	2242	0.000000000	α	13.815621794
25	RY*(7)Mn1	2243	0.000000000	α	9.513568558
26	RY*(8)Mn1	2244	0.000000001	α	1.020317399
27	RY*(9)Mn1	2245	0.000000014	α	8.365946420
28	RY*(10)Mn1	2246	0.000000001	α	7.535111747
29	RY*(11)Mn1	2247	0.000000000	α	13.827282362
30	RY*(12)Mn1	2248	0.000000000	α	9.527154003
31	RY*(13)Mn1	2249	0.000000012	α	1.588528958
32	RY*(14)Mn1	2250	0.000000190	α	8.339521470
33	RY*(15)Mn1	2251	0.000000005	α	7.503922374
34	RY*(16)Mn1	2252	0.000000000	α	13.815621807
35	RY*(17)Mn1	2253	0.000000000	α	9.513568402
36	RY*(18)Mn1	2254	-0.000000000	α	0.314125689
37	RY*(19)Mn1	2255	-0.000000000	α	1.259469631
38	RY*(20)Mn1	2256	0.000000000	α	5.293271622
39	RY*(21)Mn1	2257	0.000000000	α	0.309251102
40	RY*(22)Mn1	2258	0.000000000	α	1.250353894
41	RY*(23)Mn1	2259	0.000000000	α	5.274681754
42	RY*(24)Mn1	2260	0.000000000	α	0.314125688
43	RY*(25)Mn1	2261	-0.000000000	α	1.259469630
44	RY*(26)Mn1	2262	-0.000000000	α	5.293271621
45	RY*(27)Mn1	2263	0.000000084	α	15.897878270
46	RY*(28)Mn1	2264	0.000000002	α	0.280270374
47	RY*(29)Mn1	2265	0.000000014	α	1.212837617
48	RY*(30)Mn1	2266	0.000000046	α	5.298461950
49	RY*(31)Mn1	2267	0.000000000	α	0.302594147
50	RY*(32)Mn1	2268	0.000000005	α	1.238805471
51	RY*(33)Mn1	2269	0.000000015	α	5.282630931
52	RY*(34)Mn1	2270	0.000000007	α	2.878620976
53	RY*(35)Mn1	2271	0.000000000	α	3.412155725
54	RY*(36)Mn1	2272	0.000000001	α	3.078940275
55	RY*(37)Mn1	2273	0.000000000	α	3.569326495
56	RY*(38)Mn1	2274	0.000000000	α	2.996164802
57	RY*(39)Mn1	2275	0.000000010	α	3.680897589
58	RY*(40)Mn1	2276	0.000000008	α	2.841659289
59	RY*(41)Mn1	2277	0.000000000	α	3.346897943
60	RY*(42)Mn1	2278	0.000000000	α	3.144590650
61	RY*(43)Mn1	2279	0.000000000	α	3.617145572
62	RY*(44)Mn1	2280	0.000000014	α	2.618078151
63	RY*(45)Mn1	2281	0.000000000	α	3.212988734
64	RY*(46)Mn1	2282	-0.000000000	α	7.180406299
65	RY*(47)Mn1	2283	0.000000016	α	3.723190245
66	CR(1)Mn1	2284	1.000000000	β	-235.376042182
67	CR(2)Mn1	2285	0.999999767	β	-27.129636305
68	CR(3)Mn1	2286	0.999879430	β	-3.059345219
69	CR(4)Mn1	2287	0.999999766	β	-23.216459480
70	CR(5)Mn1	2288	0.999936710	β	-1.905020828
71	CR(6)Mn1	2289	0.999999972	β	-23.231692425
72	CR(7)Mn1	2290	0.999994373	β	-1.959422920
73	CR(8)Mn1	2291	0.999999766	β	-23.216459482
74	CR(9)Mn1	2292	0.999936710	β	-1.905020831
75	LP(1)Mn1	2293	1.000000000	β	-0.169953514
76	LP(2)Mn1	2294	1.000000000	β	-0.155376685
77	LP(3)Mn1	2295	1.000000000	β	-0.155376685
78	LP(4)Mn1	2296	0.000120570	β	0.171770982
79	LP*(5)Mn1	2297	0.000063290	β	2.541794676
80	LP*(6)Mn1	2298	0.000063290	β	2.541794654
81	LP*(7)Mn1	2299	0.000000000	β	490.022142952
82	LP*(8)Mn1	2300	-0.000000000	β	212.734177695
83	LP*(9)Mn1	2301	0.000000000	β	145.980709736
84	RY*(1)Mn1	2302	0.000000006	β	1.675612669
85	RY*(2)Mn1	2303	0.000000197	β	8.409632797
86	RY*(3)Mn1	2304	0.000000006	β	7.501429057
87	RY*(4)Mn1	2305	0.000000000	β	13.844968552
88	RY*(5)Mn1	2306	0.000000000	β	9.537847793
89	RY*(6)Mn1	2307	0.000002383	β	0.584917422
90	RY*(7)Mn1	2308	0.000000094	β	8.378111177
91	RY*(8)Mn1	2309	0.000000126	β	7.505345008
92	RY*(9)Mn1	2310	0.000000000	β	13.830794030
93	RY*(10)Mn1	2311	0.000000000	β	9.527579321
94	RY*(11)Mn1	2312	0.000000006	β	1.843631113
95	RY*(12)Mn1	2313	0.000000197	β	8.409632837
96	RY*(13)Mn1	2314	0.000000006	β	7.501428796
97	RY*(14)Mn1	2315	0.000000000	β	13.844968551
98	RY*(15)Mn1	2316	0.000000000	β	9.537847799
99	RY*(16)Mn1	2317	-0.000000000	β	0.312474614
100	RY*(17)Mn1	2318	0.000000000	β	1.265738113
101	RY*(18)Mn1	2319	0.000000000	β	5.322037484
102	RY*(19)Mn1	2320	0.000000000	β	0.009297830
103	RY*(20)Mn1	2321	0.000000000	β	0.337533818
104	RY*(21)Mn1	2322	0.000000000	β	1.295567508
105	RY*(22)Mn1	2323	0.000000000	β	5.359185416
106	RY*(23)Mn1	2324	0.000000000	β	0.312474614
107	RY*(24)Mn1	2325	0.000000000	β	1.265738113
108	RY*(25)Mn1	2326	0.000000000	β	5.322037483
109	RY*(26)Mn1	2327	0.000000012	β	1.609750426
110	RY*(27)Mn1	2328	0.000000003	β	0.255563050
111	RY*(28)Mn1	2329	0.000000020	β	1.197377152
112	RY*(29)Mn1	2330	0.000000080	β	5.345592237
113	RY*(30)Mn1	2331	0.000000001	β	0.050817242
114	RY*(31)Mn1	2332	0.000000001	β	0.322022713
115	RY*(32)Mn1	2333	0.000000007	β	1.271370753
116	RY*(33)Mn1	2334	0.000000027	β	5.354656152
117	RY*(34)Mn1	2335	0.000000084	β	15.944419744
118	RY*(35)Mn1	2336	0.000000009	β	3.650692146
119	RY*(36)Mn1	2337	0.000000002	β	2.820685197
120	RY*(37)Mn1	2338	0.000000001	β	3.654223840
121	RY*(38)Mn1	2339	0.000000244	β	3.194955521
122	RY*(39)Mn1	2340	0.000000900	β	3.631997426
123	RY*(40)Mn1	2341	0.000000002	β	2.652666969
124	RY*(41)Mn1	2342	0.000000014	β	3.647867689
125	RY*(42)Mn1	2343	0.000000000	β	3.193973044
126	RY*(43)Mn1	2344	0.000000000	β	3.630368442
127	RY*(44)Mn1	2345	-0.000000000	β	7.178747318
128	RY*(45)Mn1	2346	0.000000021	β	3.644336023
129	RY*(46)Mn1	2347	0.000000407	β	3.195610502
130	RY*(47)Mn1	2348	0.000001501	β	3.633083402

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